4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine

C86H52N6 — CID 130271332

About 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine

4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine (PubChem CID 130271332) has the molecular formula C86H52N6 and a molecular weight of 1169.40 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine
• PubChem CID: 130271332
• Molecular Formula: C86H52N6
• Molecular Weight: 1169.40 g/mol
• Exact Mass: 1168.43
• IUPAC Name: 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)nc(-c4cccc(-c5cncc(-c6cc(-c7ccccc7)cc(-c7cc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)nc(-c8ccc(-c9cccnc9)cc8)n7)c6)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C86H52N6/c1-3-12-53(13-4-1)63-20-9-22-65(42-63)77-48-79(73-37-33-60-29-27-56-16-7-18-58-35-39-75(73)83(60)81(56)58)92-86(89-77)66-23-10-21-64(43-66)71-47-72(52-88-51-71)69-44-68(54-14-5-2-6-15-54)45-70(46-69)78-49-80(91-85(90-78)62-31-25-55(26-32-62)67-24-11-41-87-50-67)74-38-34-61-30-28-57-17-8-19-59-36-40-76(74)84(61)82(57)59/h1-52H
• InChIKey: RVJSEFHUKDUMPK-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.40
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine?

The IUPAC name of 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine (CID 130271332) is 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine.

What is the SMILES notation for 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine?

The canonical SMILES for 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)nc(-c4cccc(-c5cncc(-c6cc(-c7ccccc7)cc(-c7cc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)nc(-c8ccc(-c9cccnc9)cc8)n7)c6)c5)c4)n3)c2)cc1.

What is the InChIKey of 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine?

The InChIKey is RVJSEFHUKDUMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52N6/c1-3-12-53(13-4-1)63-20-9-22-65(42-63)77-48-79(73-37-33-60-29-27-56-16-7-18-58-35-39-75(73)83(60)81(56)58)92-86(89-77)66-23-10-21-64(43-66)71-47-72(52-88-51-71)69-44-68(54-14-5-2-6-15-54)45-70(46-69)78-49-80(91-85(90-78)62-31-25-55(26-32-62)67-24-11-41-87-50-67)74-38-34-61-30-28-57-17-8-19-59-36-40-76(74)84(61)82(57)59/h1-52H.

What are the key properties of 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine?

4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine has a molecular weight of 1169.40 g/mol, XLogP of 22.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine is sourced from PubChem (CID 130271332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).